Data Repository


Tungsten GAP Tungsten GAP model files
Tungsten Training Configurations Tungsten training configuration files with DFT data


Iron GAP Iron GAP model files arXiv preprint
Iron Training Configurations Iron configurations with DFT data


Configurations and trajectories:
Water and ice pure liquid and solid water, multiple ice phases
Methane - Water H2O - CH4 dimer

GAP models:

Bulk semiconductors

Amorphous carbon GAP model for liquid and amorphous carbon (see arXiv preprint)
Graphene GAP model for a single graphene sheet, see paper: Phys. Rev. B 97, 054303
Bulk semiconductors Potentials in the 2010 PRL for C, Si, Ge and GaN - these are just for testing, they are not suitable for materials modelling

Topic revision: r18 - 06 Feb 2018, GaborCsanyi
Molecular Modelling

Engineering Laboratory


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